CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17237_p7 (13406)

Formula C₁₉H₂₀FN₄O₂S

MW 387.45

InChIKey ULVAGWVTXBTFRN-IFFOADLBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 3.9666

PSA 129.07

MR 107.091

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.98111

PM7_Total_Energy_ev -4574.40697

PM7_Electronic_Energy_ev -33206.39626

PM7_Dipole_Debye 31.48473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.912

PM7_LUMO_Energy_ev -3.787

PM7_COSMO_Area_square_ang 407.62

PM7_COSMO_Volue_cubic_ang 441.2

PM7_Electron_Affinity_ev 3.787

PM7_Ionization_Energy_ev 10.912

PM7_Energy_Gap_ev 7.125

PM7_Global_Hardness_ev 3.5625

PM7_Global_Softness_ev 0.2807017543859649

PM7_Chemical_Potential_ev -7.3495

PM7_Electronigativity_ev 7.3495

PM7_Back_Donation_Energy_ev -0.890625

PM7_Electrophilicity_ev 7.581073719298246

OPENEYE_Name 5-[2-(3-fluorophenyl)ethynyl]-~{N}-[(3~{S})-piperidin-1-ium-3-yl]-3-ureido-thiophene-2-carboxamide

SMILES C(#Cc1cc(c(s1)C(=O)NC2CCC[NH2+]C2)NC(=O)N)c3cccc(c3)F

Canonical_SMILES NC(=O)Nc1cc(sc1C(=O)N[C@H]1CCC[NH2+]C1)C#Cc1cccc(c1)F

InChI 1/C19H19FN4O2S/c20-13-4-1-3-12(9-13)6-7-15-10-16(24-19(21)26)17(27-15)18(25)23-14-5-2-8-22-11-14/h1,3-4,9-10,14,22H,2,5,8,11H2,(H,23,25)(H3,21,24,26)/p+1/fC19H20FN4O2S/h22-24H,21H2/q+1

InChI_3D 1S/C19H19FN4O2S/c20-13-4-1-3-12(9-13)6-7-15-10-16(24-19(21)26)17(27-15)18(25)23-14-5-2-8-22-11-14/h1,3-4,9-10,14,22H,2,5,8,11H2,(H,23,25)(H3,21,24,26)/p+1/t14-/m0/s1

AuxInfo 1/1/N:3,15,4,5,16,1,2,17,6,7,18,8,11,19,9,10,12,13,14,26,21,20,23,22,24,25,27/F:m/rA:47cCCCCCCCCCCCCCCCCCCCN+NNNOOFSHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;s1s4d6;s2d7;s7;d5s6;d10;s12;;;s15;s15;;s16s18;s17s18;s14;s10s14;s13s19;d13;d14;s11;s9s12;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s23;s20;/rC:7.0435,2.3976,0;6.3469,1.6802,0;9.41,3.5862,0;8.7102,2.8718,0;9.137,4.5536,0;7.4672,4.0824,0;5.8241,-.0219,0;7.7402,3.115,0;5.6502,.9628,0;4.9387,-.49,0;8.1642,4.8067,0;4.2182,.2057,0;3.2333,.0331,0;5.5857,-2.0967,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.4454,-3.0868,0;4.7984,-1.4801,0;2.5912,.7997,0;2.8903,-.9063,0;6.5133,-1.7231,0;7.8927,5.7691,0;4.6604,1.1078,0;9.8944,3.4625,0;8.846,2.3906,0;9.4869,4.9108,0;6.9822,4.204,0;6.2733,-.2415,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.3221,2.3928,0;5.839,-3.395,0;4.9816,-3.2735,0;4.3346,-1.6668,0;2.7627,1.2694,0;.3221,2.3928,0;

Duplicates DB17237_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17237_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17237_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17237_p7.sdf

Formula	C₁₉H₂₀FN₄O₂S
MW	387.45
InChIKey	ULVAGWVTXBTFRN-IFFOADLBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	3.9666
PSA	129.07
MR	107.091
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.98111
PM7_Total_Energy_ev	-4574.40697
PM7_Electronic_Energy_ev	-33206.39626
PM7_Dipole_Debye	31.48473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.912
PM7_LUMO_Energy_ev	-3.787
PM7_COSMO_Area_square_ang	407.62
PM7_COSMO_Volue_cubic_ang	441.2
PM7_Electron_Affinity_ev	3.787
PM7_Ionization_Energy_ev	10.912
PM7_Energy_Gap_ev	7.125
PM7_Global_Hardness_ev	3.5625
PM7_Global_Softness_ev	0.2807017543859649
PM7_Chemical_Potential_ev	-7.3495
PM7_Electronigativity_ev	7.3495
PM7_Back_Donation_Energy_ev	-0.890625
PM7_Electrophilicity_ev	7.581073719298246
OPENEYE_Name	5-[2-(3-fluorophenyl)ethynyl]-~{N}-[(3~{S})-piperidin-1-ium-3-yl]-3-ureido-thiophene-2-carboxamide
SMILES	C(#Cc1cc(c(s1)C(=O)NC2CCC[NH2+]C2)NC(=O)N)c3cccc(c3)F
Canonical_SMILES	NC(=O)Nc1cc(sc1C(=O)N[C@H]1CCC[NH2+]C1)C#Cc1cccc(c1)F
InChI	1/C19H19FN4O2S/c20-13-4-1-3-12(9-13)6-7-15-10-16(24-19(21)26)17(27-15)18(25)23-14-5-2-8-22-11-14/h1,3-4,9-10,14,22H,2,5,8,11H2,(H,23,25)(H3,21,24,26)/p+1/fC19H20FN4O2S/h22-24H,21H2/q+1
InChI_3D	1S/C19H19FN4O2S/c20-13-4-1-3-12(9-13)6-7-15-10-16(24-19(21)26)17(27-15)18(25)23-14-5-2-8-22-11-14/h1,3-4,9-10,14,22H,2,5,8,11H2,(H,23,25)(H3,21,24,26)/p+1/t14-/m0/s1
AuxInfo	1/1/N:3,15,4,5,16,1,2,17,6,7,18,8,11,19,9,10,12,13,14,26,21,20,23,22,24,25,27/F:m/rA:47cCCCCCCCCCCCCCCCCCCCN+NNNOOFSHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;s1s4d6;s2d7;s7;d5s6;d10;s12;;;s15;s15;;s16s18;s17s18;s14;s10s14;s13s19;d13;d14;s11;s9s12;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s23;s20;/rC:7.0435,2.3976,0;6.3469,1.6802,0;9.41,3.5862,0;8.7102,2.8718,0;9.137,4.5536,0;7.4672,4.0824,0;5.8241,-.0219,0;7.7402,3.115,0;5.6502,.9628,0;4.9387,-.49,0;8.1642,4.8067,0;4.2182,.2057,0;3.2333,.0331,0;5.5857,-2.0967,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.4454,-3.0868,0;4.7984,-1.4801,0;2.5912,.7997,0;2.8903,-.9063,0;6.5133,-1.7231,0;7.8927,5.7691,0;4.6604,1.1078,0;9.8944,3.4625,0;8.846,2.3906,0;9.4869,4.9108,0;6.9822,4.204,0;6.2733,-.2415,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.3221,2.3928,0;5.839,-3.395,0;4.9816,-3.2735,0;4.3346,-1.6668,0;2.7627,1.2694,0;.3221,2.3928,0;
Duplicates	DB17237_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17237_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17237_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17237_p7.sdf